2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid

C14H18N2O3S — CID 81227822

IUPAC2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid
SMILESCCn1nc(CS(=O)C(C)(C)C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O3S/c1-4-16-12-8-6-5-7-10(12)11(15-16)9-20(19)14(2,3)13(17)18/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyURXJFHFSHSPAEG-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.17
Rot. Bonds5

About 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid

2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 81227822) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID81227822
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid
SMILESCCn1nc(CS(=O)C(C)(C)C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O3S/c1-4-16-12-8-6-5-7-10(12)11(15-16)9-20(19)14(2,3)13(17)18/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyURXJFHFSHSPAEG-UHFFFAOYSA-N
XLogP2.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(1-ethylindazol-3-yl)-4-methylpentan-2-one
CID 116581243
2-(aminomethyl)-2-[(1-ethylindazol-3-yl)methyl]butanoic acid
CID 106487389
2-[(1-ethylindazol-3-yl)methyl]-2-methylpropane-1,3-diol
CID 79449826
3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole
CID 83139466
2-[(1-ethylindazol-3-yl)methyl]-2-methylpentan-1-ol
CID 66026128
1-(1-ethylindazol-3-yl)-4-methylhexan-2-one
CID 114981110
3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid
CID 66115028
1-(tert-butylamino)-3-(1-ethylindazol-3-yl)-2-methylpropan-2-ol
CID 66037989
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
CID 105355407
2-(1-ethylindazol-3-yl)-1-(5-methyl-3-pyridinyl)ethanone
CID 105110173
6-amino-1-(1-ethylindazol-3-yl)hexan-2-one
CID 116572138
N-[(1-ethylindazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91841182

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid (CID 81227822) is 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid is CCn1nc(CS(=O)C(C)(C)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is URXJFHFSHSPAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-16-12-8-6-5-7-10(12)11(15-16)9-20(19)14(2,3)13(17)18/h5-8H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid?
2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 81227822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).